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SMILES
stringlengths 10
140
⌀ | Molecule Name
stringlengths 15
20
⌀ | Target Name
stringclasses 3
values | Type
stringclasses 2
values | label
float64 0
1
⌀ | LF_score
float64 -13.7
0
⌀ | GN_score
float64 -16.23
34.6
⌀ | DD_score
float64 -7.55
1.09
⌀ | RMSD_Energy
float64 -30.15
99
⌀ | __index_level_0__
int64 82.6k
194k
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC[C@@H](c1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)[NH+](C)C
|
C15126093_decoy
|
MK14
|
Decoy
| 0
| -8.43501
| -5.02
| -3.46
| -4.762424
| 162,788
|
CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC)c2O)N3)C1
|
C04554553_decoy
|
MK14
|
Decoy
| 0
| -9.21585
| -4.49
| -2.09
| -3.722376
| 171,263
|
Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+]C(C)(C)C(N)=O
|
C40674736_decoy
|
MK14
|
Decoy
| 0
| -5.99025
| -3.73
| -1.29
| -2.803906
| 159,185
|
O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1cccc2ncccc12
|
C12390630_decoy
|
MK14
|
Decoy
| 0
| -6.96473
| -5.34
| -1.64
| -4.058028
| 169,335
|
CC1=C2C(=O)N=C([C@@H](C)OC(=O)c3cc(Br)ccc3O)N=C2S[C@@H]1C
|
C44657038_decoy
|
MK14
|
Decoy
| 0
| -6.618
| -5.47
| -2.27
| -3.175731
| 189,956
|
CC[C@H]([NH3+])[C@@H](c1ccc(F)cc1)[NH+](C)Cc1csc(C)n1
|
C44595093_decoy
|
CXCR4
|
Decoy
| 0
| -8.07875
| -6.58
| -1.68
| -8.493592
| 83,011
|
Cc1ccc(NC(=O)CN2C(=O)/C(=N/NC(=O)c3cc([N+](=O)[O-])ccc3[O-])c3ccccc32)cc1
|
C13576890_decoy
|
MK14
|
Decoy
| 0
| -6.6352
| -7.98
| -4
| -4.186625
| 186,517
|
Cc1ccc(-c2nc(C[NH+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)co2)c(C)c1
|
C29976206_decoy
|
MK14
|
Decoy
| 0
| -8.46581
| -5.38
| -2.56
| -4.159004
| 174,493
|
C=CCC[C@H](O)C[NH+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1
|
C36303680_decoy
|
MK14
|
Decoy
| 0
| -6.98628
| -4.27
| -3.19
| -3.511525
| 167,300
|
O=C(CC[C@@H]1Cc2ccccc2NC1=O)NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
|
C14279936_decoy
|
MK14
|
Decoy
| 0
| -6.34683
| -6.05
| -2.43
| -3.567351
| 177,790
|
COc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CC[NH+](C)C5)N3)cc2)cc1
|
C33168182_decoy
|
WEE1
|
Decoy
| 0
| -9.07771
| -9.49
| -1.04
| -7.123072
| 113,067
|
O=C(NC[C@@H]1CCCO1)C1=C(Br)C2=N[C@@H](c3ccccc3)C[C@H](C(F)(F)F)N2N1
|
C13387839_decoy
|
WEE1
|
Decoy
| 0
| -9.06065
| -6.4
| -1.07
| -5.742923
| 115,195
|
CCN(C(=O)c1ccc2c(c1)CCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
|
CHEMBL1091260_active
|
MK14
|
Active
| 1
| -8.32688
| -5.62
| -2.27
| -4.351259
| 157,666
|
Cc1c(C(=O)N2c3ccc(F)cc3CC[C@H]2C)oc2c1/C(=N/NC(N)=[NH2+])CC(C)(C)C2
|
C39855946_decoy
|
MK14
|
Decoy
| 0
| -7.56566
| -6.8
| -1.2
| -3.941824
| 160,705
|
Cc1ccccc1Cc1c(C)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O
|
C09614656_decoy
|
MK14
|
Decoy
| 0
| -7.42914
| -6.2
| -4.06
| -4.492134
| 160,023
|
COc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@H](C)C1
|
C01201176_decoy
|
MK14
|
Decoy
| 0
| -5.67818
| -5.92
| -3.75
| -3.268416
| 161,396
|
C[C@H]([NH3+])[C@H](Sc1nnc2ccccn12)c1ccc(Br)s1
|
C61406260_decoy
|
MK14
|
Decoy
| 0
| -7.58748
| -4.19
| -0.55
| -3.254773
| 173,656
|
CCC[NH+](CC1CC1)[C@H](C[NH3+])c1ccc(OC)c(Br)c1
|
C48991448_decoy
|
CXCR4
|
Decoy
| 0
| -9.16834
| -6.34
| -1.28
| -10.242841
| 82,962
|
NC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
|
C64169694_decoy
|
CXCR4
|
Decoy
| 0
| -8.28527
| -10.67
| -0.52
| -8.95663
| 83,280
|
COc1ccc([C@H]2C3=C([NH+]=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2cccc(OC)c2)cc1
|
C02372997_decoy
|
MK14
|
Decoy
| 0
| -4.50875
| -5.66
| -3.5
| -2.858572
| 164,944
|
COC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21
|
C04884131_decoy
|
MK14
|
Decoy
| 0
| -6.98388
| -5.02
| -1.09
| -3.353347
| 179,874
|
COC(=O)[C@@H]1C(=O)C2C(=NC(C)=C(C(=O)OC3CCCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)C[C@@H]1C
|
C12384773_decoy
|
MK14
|
Decoy
| 0
| -7.29886
| -4.86
| -3.31
| -3.511916
| 170,346
|
COCC[NH+]1CCC[C@]2(CC[NH+](C3CCCCCCC3)C2)C1
|
C12074249_decoy
|
CXCR4
|
Decoy
| 0
| -8.31712
| -7.31
| -0.14
| -8.151075
| 83,840
|
COc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
|
C06887625_decoy
|
MK14
|
Decoy
| 0
| -8.54058
| -6.45
| -1.17
| -5.601843
| 186,846
|
CCOC(=O)C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1
|
C14943642_decoy
|
MK14
|
Decoy
| 0
| -6.98348
| -5.24
| -0.91
| -3.682301
| 162,330
|
Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCc2ccccc21
|
C04727384_decoy
|
MK14
|
Decoy
| 0
| -6.17511
| -5.78
| -2.08
| -3.718962
| 171,781
|
CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
|
C14654056_decoy
|
MK14
|
Decoy
| 0
| -9.89034
| -6.2
| -1.71
| -5.000955
| 178,642
|
Cc1ccc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc1
|
C02377007_decoy
|
WEE1
|
Decoy
| 0
| -9.22421
| -7.29
| -1.89
| -7.286712
| 114,360
|
CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1
|
C04155831_decoy
|
WEE1
|
Decoy
| 0
| -7.20597
| -9.5
| -1.35
| -12.205998
| 112,522
|
N#Cc1cc2c(nc1SC[C@]1(O)CCCc3ccccc31)CCCC2
|
C01119130_decoy
|
MK14
|
Decoy
| 0
| -7.82633
| -4.57
| -1.76
| -3.262433
| 157,978
|
O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccc(Cl)cc1
|
C05175742_decoy
|
MK14
|
Decoy
| 0
| -9.13115
| -9.2
| -2.94
| -7.859901
| 187,577
|
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OC(C)=O)c(OC)c1)N2
|
C36557241_decoy
|
MK14
|
Decoy
| 0
| -8.38278
| -6.91
| -2.73
| -5.454946
| 180,403
|
COc1csc([C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)n1
|
C17219446_decoy
|
MK14
|
Decoy
| 0
| -8.01778
| -4.33
| -2.48
| -3.943053
| 172,243
|
C/C(=N\Nc1nc(SCC(=O)NC2CCCCC2)n[nH]1)C12CC3CC(CC(C3)C1)C2
|
C20837392_decoy
|
MK14
|
Decoy
| 0
| -8.15371
| -6.68
| -4.97
| -4.853024
| 190,442
|
Cc1ccc2c(c1)=[NH+][C@@H]([C@H](C)c1ccc(CC(C)C)cc1)[NH+]=2
|
C63221911_decoy
|
CXCR4
|
Decoy
| 0
| -8.30701
| -8.18
| -1.25
| -7.889744
| 83,869
|
COc1cccc2sc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12
|
C38847373_decoy
|
WEE1
|
Decoy
| 0
| -9.87117
| -9.18
| -3.56
| -10.099461
| 111,985
|
CC(C)=CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
|
C63304988_decoy
|
MK14
|
Decoy
| 0
| -7.75705
| -4.95
| -0.99
| -4.610432
| 178,866
|
Cc1cc(C)c2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1
|
C12314999_decoy
|
WEE1
|
Decoy
| 0
| -8.0947
| -9.18
| -3.6
| -7.391912
| 110,934
|
[NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccccn1)c1ccccc1Cl
|
C13816127_decoy
|
MK14
|
Decoy
| 0
| -7.79705
| -5.17
| -4.5
| -4.088692
| 183,638
|
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H]4COc5ccccc5O4)ccc32)cc1
|
C38700682_decoy
|
WEE1
|
Decoy
| 0
| -9.83246
| -10.78
| -1.1
| -8.774872
| 113,343
|
CCCCC(=O)N(C1CCCCC1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(O)c(OC)c1
|
C36493752_decoy
|
MK14
|
Decoy
| 0
| -6.75355
| -6.2
| -4.7
| -3.960846
| 181,947
|
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
|
C12942330_decoy
|
MK14
|
Decoy
| 0
| -6.94937
| -7.61
| -1.39
| -5.13247
| 192,887
|
CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH+]4CCc5sccc5C4)CC3)cc2)CC1
|
C15004334_decoy
|
CXCR4
|
Decoy
| 0
| -9.96733
| -9.31
| -3.78
| -7.432632
| 85,193
|
Cc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)n2)c(C)c1
|
C29279380_decoy
|
MK14
|
Decoy
| 0
| -6.31632
| -5.86
| -2.52
| -3.104821
| 173,998
|
COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2CCCCCC2)c1
|
C39230570_decoy
|
MK14
|
Decoy
| 0
| -6.527
| -5.67
| -2.38
| -4.155559
| 165,506
|
Cc1sc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C#N)c1C
|
C14271469_decoy
|
MK14
|
Decoy
| 0
| -7.32647
| -4.66
| -0.76
| -3.398404
| 169,181
|
CCOC(=O)N1CCc2c(sc(NC(=O)C[NH+]3CCC(C)CC3)c2C(=O)Nc2ccccc2C)C1
|
C08918707_decoy
|
WEE1
|
Decoy
| 0
| -9.15475
| -7.01
| -3.52
| -7.383054
| 112,105
|
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@@H]1Cl)c1ccc(Cl)s1
|
C39016643_decoy
|
CXCR4
|
Decoy
| 0
| -8.63001
| -6.99
| -2.33
| -7.410291
| 83,597
|
CCOC(=O)CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
|
C09581681_decoy
|
MK14
|
Decoy
| 0
| -8.54995
| -5.45
| -1.69
| -4.770387
| 184,631
|
C[C@@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(NCc4ccc(-n5cccn5)nc4)c23)C1
|
C09316224_decoy
|
MK14
|
Decoy
| 0
| -9.09345
| -5.75
| -1.96
| -4.176492
| 183,126
|
O=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1O
|
C18056945_decoy
|
MK14
|
Decoy
| 0
| -8.86493
| -6.61
| -1.2
| -5.556175
| 176,565
|
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)c(OC)c2)C3)cc1Br
|
C21222691_decoy
|
MK14
|
Decoy
| 0
| -8.36902
| -4.32
| -1.81
| -3.66788
| 180,941
|
CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1
|
C33006930_decoy
|
WEE1
|
Decoy
| 0
| -8.68329
| -8.97
| -3.97
| -11.512045
| 113,875
|
Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4ccccc4F)sc3c2c1
|
C04953784_decoy
|
MK14
|
Decoy
| 0
| -7.91924
| -4.7
| -1.9
| -3.274027
| 159,730
|
CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1
|
C09886760_decoy
|
MK14
|
Decoy
| 0
| -8.58168
| -5.32
| -3.77
| -4.274151
| 163,082
|
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H](C)Oc4ccccc4F)ccc32)c1
|
C40527360_decoy
|
MK14
|
Decoy
| 0
| -6.1194
| -7.34
| -2.01
| -4.361886
| 178,512
|
COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
|
C13039600_decoy
|
MK14
|
Decoy
| 0
| -7.97485
| -5.66
| -3.02
| -4.076693
| 176,009
|
CC(=O)Nc1cc(NC(=O)N2CCC([NH+]3CCCC3)CC2)c(F)cc1F
|
C66981386_decoy
|
WEE1
|
Decoy
| 0
| -7.98548
| -9.01
| -2.04
| -5.191062
| 112,248
|
COc1ccc([C@H]2NCCC3=c4ccccc4=[NH+][C@H]32)cc1COc1ccc(Br)cc1
|
C63350181_decoy
|
WEE1
|
Decoy
| 0
| -7.87481
| -8.92
| -0.98
| -8.120012
| 116,891
|
COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H](C)CCc2ccccc2)c1
|
C03670221_decoy
|
MK14
|
Decoy
| 0
| -6.21927
| -5.55
| -2.86
| -3.234345
| 193,128
|
O=C(N[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
|
C34900325_decoy
|
MK14
|
Decoy
| 0
| -8.79176
| -6.25
| -1.59
| -5.489636
| 183,953
|
CN(CCC/[NH+]=c1\cc(O)oc2ccccc12)C(=O)c1cccc2ccccc12
|
C22473001_decoy
|
MK14
|
Decoy
| 0
| -4.80249
| -6.25
| -2.21
| -3.525617
| 164,583
|
Cc1ccc2c(c1)=C(CCNC(=O)C1CCN([C@H]3Nn4c(nc5c(c4=O)CCCC5)S3)CC1)C[NH+]=2
|
C63743231_decoy
|
MK14
|
Decoy
| 0
| -9.43017
| -6.37
| -2.68
| -4.980263
| 168,316
|
CC1(C)CC(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)CC(C)(C)[NH2+]1
|
C66173777_decoy
|
CXCR4
|
Decoy
| 0
| -8.23395
| -6.8
| -1.06
| -6.653476
| 83,130
|
C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1OC(F)F
|
C16731883_decoy
|
MK14
|
Decoy
| 0
| -7.84469
| -4.58
| -1.36
| -3.567768
| 166,245
|
Cc1nnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1
|
C08794680_decoy
|
MK14
|
Decoy
| 0
| -7.3118
| -5.76
| -3.25
| -3.769287
| 192,975
|
Cc1cc(C)c(O)c(C2=C3[C@@H](N=N2)C(=O)N(Cc2cccnc2)[C@@H]3c2ccc(Cl)cc2)c1
|
C16806320_decoy
|
MK14
|
Decoy
| 0
| -7.10234
| -5.89
| -3.85
| -4.29011
| 189,965
|
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=S)nc(N)c32)cc(OC)c1OC
|
C08487036_decoy
|
MK14
|
Decoy
| 0
| -6.48092
| -5.02
| -2.56
| -3.030645
| 183,042
|
NC(=O)c1ccccc1[N-]C1=NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
|
C39869846_decoy
|
MK14
|
Decoy
| 0
| -8.31918
| -8.13
| -1.33
| -6.838211
| 186,602
|
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
|
C32956285_decoy
|
MK14
|
Decoy
| 0
| -6.58791
| -5.87
| -2.87
| -3.039436
| 169,596
|
Cc1cc(N)ccc1-c1nc(Cc2ccccc2F)no1
|
C44750387_decoy
|
MK14
|
Decoy
| 0
| -7.40566
| -5.25
| -0.58
| -3.998113
| 176,505
|
Cc1cccc(OCC(=O)NNC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])c1
|
C08073158_decoy
|
MK14
|
Decoy
| 0
| -5.67797
| -5.1
| -2.16
| -3.28177
| 191,581
|
Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H]([NH2+][C@@H](C)C56CC7CC(CC(C7)C5)C6)C4=O)cc3)sc2c1
|
C08414520_decoy
|
MK14
|
Decoy
| 0
| -8.43305
| -5.72
| -2.92
| -3.953553
| 164,924
|
Cc1cc(Br)c(N[C@H]2C(=O)Nc3ccc(C)cc32)c(Br)c1
|
C20487311_decoy
|
MK14
|
Decoy
| 0
| -7.2076
| -5.94
| -0.77
| -3.316588
| 170,820
|
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(-c4ccccc4)o3)N(Cc3ccco3)C2=O)cc1
|
C39856801_decoy
|
MK14
|
Decoy
| 0
| -9.6735
| -6.29
| -3.12
| -5.48379
| 182,056
|
CCCCn1c(NCc2ccccc2Cl)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
|
C39851792_decoy
|
MK14
|
Decoy
| 0
| -6.73867
| -4.65
| -3.38
| -3.3128
| 180,963
|
CN1CCc2cc([C@H](CNC(=O)c3cc(=O)c4ccccc4o3)[NH+]3CCCCC3)ccc21
|
C38671425_decoy
|
MK14
|
Decoy
| 0
| -7.63048
| -5.84
| -1.5
| -4.604961
| 179,688
|
Cc1cc(O)c(C[NH+](CC(C)C)CC(C)C)c2c1C(=O)/C(=C\c1cc(Cl)cc3c1OCOC3)O2
|
C41513665_decoy
|
MK14
|
Decoy
| 0
| -9.91884
| -5.16
| -3.92
| -4.383945
| 187,857
|
CC(=O)c1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1
|
C32072164_decoy
|
WEE1
|
Decoy
| 0
| -8.63142
| -10.87
| -2.06
| -12.225182
| 110,950
|
O=C(Cc1cs/c(=N\S(=O)(=O)c2ccc(Cl)cc2)[nH]1)Nc1ccc2oc(=O)ccc2c1
|
C13689030_decoy
|
WEE1
|
Decoy
| 0
| -9.47349
| -9.5
| -1.52
| -9.272183
| 114,088
|
COc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1O
|
C40924715_decoy
|
MK14
|
Decoy
| 0
| -8.00847
| -3.64
| -2.04
| -3.526952
| 175,964
|
C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)SC1=Nc2ccccc2[C@H]2CC=NN12
|
C38691467_decoy
|
CXCR4
|
Decoy
| 0
| -8.36014
| -9.16
| -2.96
| -4.604514
| 85,827
|
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1
|
C05062524_decoy
|
MK14
|
Decoy
| 0
| -8.83446
| -5.68
| -1.83
| -5.2739
| 190,572
|
COc1ccccc1[C@@H]1N=C(NCCC2=c3ccccc3=[NH+]C2)N[C@@H]2N[C@@H](C)CC(=O)N21
|
C63633448_decoy
|
MK14
|
Decoy
| 0
| -6.65692
| -7.09
| -2.99
| -4.974892
| 160,717
|
Cc1ccc(CN2C(=O)[C@@](O)([C@@H](C)C(=O)c3ccccc3)c3cc(Cl)ccc32)cc1
|
C04555177_decoy
|
MK14
|
Decoy
| 0
| -5.60782
| -4.81
| -3.12
| -2.891288
| 185,524
|
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSC[NH+]3[C@@]23C(=O)Nc2ccccc23)cc1
|
C09232365_decoy
|
MK14
|
Decoy
| 0
| -5.39719
| -5.45
| -2.2
| -3.031374
| 170,526
|
CC[NH+]1C[C@H]2[C@@H](c3ccc4c(c3)CC(C)(C)O4)N[C@](CO)(CCO)[C@H]2C1
|
C65370832_decoy
|
CXCR4
|
Decoy
| 0
| -9.69809
| -7.78
| -3.94
| -4.092181
| 84,533
|
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)Nc1cc(F)ccc1F
|
C39937772_decoy
|
MK14
|
Decoy
| 0
| -9.23509
| -9.1
| -1.07
| -8.651035
| 161,512
|
CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2[NH3+])cc1
|
C38050349_decoy
|
CXCR4
|
Decoy
| 0
| -8.19863
| -7.69
| -2.15
| -7.043872
| 84,606
|
CCCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)(C)C
|
C36579581_decoy
|
MK14
|
Decoy
| 0
| -7.06941
| -3.92
| -4.33
| -3.470452
| 186,003
|
CCCN1CC(=O)N2[C@H](CC3=c4ccccc4=[NH+][C@H]3[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O
|
C63138955_decoy
|
MK14
|
Decoy
| 0
| -5.58346
| -4.39
| -2.77
| -2.83383
| 168,563
|
COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1
|
C09442469_decoy
|
MK14
|
Decoy
| 0
| -7.23177
| -2.54
| -3.14
| -2.809105
| 182,878
|
C[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCCc2cc(F)c(F)cc21
|
C58457251_decoy
|
MK14
|
Decoy
| 0
| -5.54615
| -4.51
| -2.29
| -2.910696
| 171,713
|
O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)ccc1F
|
C13262027_decoy
|
WEE1
|
Decoy
| 0
| -7.5286
| -10
| -1.19
| -8.400013
| 114,162
|
Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2C(=O)N(C(N)=O)C(=O)[C@H]2S3)cc1
|
C39884081_decoy1
|
MK14
|
Decoy
| 0
| -8.59511
| -5.41
| null | -4.022501
| 192,013
|
CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]4(C)O)[C@]2(C)CC1)C(=O)[O-]
|
C43743414_decoy
|
MK14
|
Decoy
| 0
| -7.9903
| -6.13
| -3.67
| -4.076593
| 179,117
|
Nc1cc(S(=O)(=O)N2CCCCCC2)c(F)cc1F
|
C19995453_decoy
|
MK14
|
Decoy
| 0
| -7.14584
| -5.14
| -1.24
| -3.973828
| 158,928
|
COC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)sc2c1CCC2
|
C21157939_decoy
|
WEE1
|
Decoy
| 0
| -10.2515
| -8.1
| -3.42
| -8.065098
| 113,001
|
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1
|
C12371481_decoy
|
MK14
|
Decoy
| 0
| -5.84699
| -5.69
| -1.05
| -4.033684
| 181,181
|
CN(C)c1cccc2c1C(=O)C=C[C@@]21CCc2ccc(N(C)C)c3c(N(C)C)ccc1c23
|
C01856438_decoy
|
MK14
|
Decoy
| 0
| -7.6421
| -5.78
| null | 99
| 172,223
|
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